A description of different isomerization paths connecting cis- and trans-diimide N-oxide, and cis- and trans-oxadiaziridine is presented. The potential energy curves along the reaction path for the ground state and for the six lowest excited states have been determined by means of a CI treatment including the 20 most important configurations found in more extended CI calculations. The prediction of the interconversion mechanisms one can obtain from these calculations is in agreement with the experimentally known data and supports a hypothesis not yet confirmed on the 0 migration mechanism in asymmetric azoxy compounds.
Azoxycompounds and oxadiaziridines. An ab initio study of the ring closure reactions and of the cis- trans isomerizations
CIMIRAGLIA, Renzo;
1977
Abstract
A description of different isomerization paths connecting cis- and trans-diimide N-oxide, and cis- and trans-oxadiaziridine is presented. The potential energy curves along the reaction path for the ground state and for the six lowest excited states have been determined by means of a CI treatment including the 20 most important configurations found in more extended CI calculations. The prediction of the interconversion mechanisms one can obtain from these calculations is in agreement with the experimentally known data and supports a hypothesis not yet confirmed on the 0 migration mechanism in asymmetric azoxy compounds.File in questo prodotto:
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